Field of the Invention
This invention relates generally to the process of processing mass spectra data from a sample, and then identifying known compounds and collecting mass spectra data on unknown compounds for identification purposes using reference libraries of mass spectra data.
Description of Related Art
There are many devices designed for chemical analysis. One such useful device is a gas chromatography/mass spectrometry (GC/MS) system. The GC/MS system and other similar devices are used in analyzing and identifying compounds. During this analysis process, a large data file can be generated that represents the mass spectra of the various compounds in a sample being analyzed.
Many algorithms and commercial products have been developed to convert the mass spectra data file into identified compounds. One such program is known as the Automated Mass Spectral Deconvolution and Identification System (AMDIS). AMDIS extracts the spectrum of each component in a mixture of compounds that is analyzed by a GC/MS or a liquid chromatography/mass spectrometry (LC/MS) system and then identifies target compounds. The program operates by extracting pure component spectra from complex chromatograms, and then determines if the component is contained within a reference library.
While the algorithms used by AMDIS are useful, the specific algorithms and the order in which those algorithms are applied to mass spectra data does not always provide the most accurate identification of compounds for all situations. Accordingly, it would be an improvement over the prior art to provide an improved order of operation as well as refined algorithms in order to improve compound identification from mass spectra data.